XD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.39Å | |
| C | HA | sing | 1.08Å | 1.08Å | |
| N | CA | sing | 1.47Å | 1.50Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| CA | CB | sing | 1.53Å | 1.58Å | |
| CA | HAA | sing | 1.09Å | 1.10Å | |
| SAI | CB | sing | 1.84Å | 1.81Å | |
| NAH | CB | sing | 1.49Å | 1.47Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CAN | CAA | sing | 1.53Å | 1.53Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAA | HAAC | sing | 1.09Å | 1.10Å | |
| CAB | CAN | sing | 1.53Å | 1.54Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAJ | OAE | sing | 1.34Å | 1.13Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| OAF | CAJ | doub | 1.21Å | 1.18Å | |
| CAM | NAH | sing | 1.47Å | 1.47Å | |
| NAH | HNAH | sing | 1.01Å | 1.00Å | |
| CAN | SAI | sing | 1.84Å | 1.86Å | |
| CAM | CAJ | sing | 1.51Å | 1.53Å | |
| CAN | CAM | sing | 1.54Å | 1.53Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 110.1° | 120.0° |
| O | C | HA | 125.0° | 120.0° |
| CA | C | HA | 125.0° | 120.0° |
| C | CA | N | 113.3° | 109.5° |
| C | CA | CB | 102.1° | 109.5° |
| C | CA | HAA | 111.4° | 109.5° |
| CA | N | HN | 109.5° | 111.0° |
| CA | N | HNA | 109.5° | 111.0° |
| N | CA | CB | 111.2° | 109.5° |
| N | CA | HAA | 109.7° | 109.5° |
| HN | N | HNA | 109.4° | 111.0° |
| CB | CA | HAA | 108.8° | 109.4° |
| CA | CB | SAI | 116.1° | 111.1° |
| CA | CB | NAH | 108.6° | 111.1° |
| CA | CB | HB | 109.4° | 111.0° |
| SAI | CB | NAH | 105.1° | 100.9° |
| SAI | CB | HB | 106.8° | 111.1° |
| CB | SAI | CAN | 96.0° | 94.9° |
| NAH | CB | HB | 110.9° | 111.2° |
| CB | NAH | CAM | 114.4° | 111.0° |
| CB | NAH | HNAH | 108.2° | 111.1° |
| CAN | CAA | HAAA | 109.5° | 109.5° |
| CAN | CAA | HAAB | 109.5° | 109.5° |
| CAN | CAA | HAAC | 109.4° | 109.5° |
| CAA | CAN | CAB | 113.2° | 110.5° |
| CAA | CAN | SAI | 108.6° | 110.6° |
| CAA | CAN | CAM | 108.2° | 110.8° |
| HAAA | CAA | HAAB | 109.4° | 109.4° |
| HAAA | CAA | HAAC | 109.5° | 109.5° |
| HAAB | CAA | HAAC | 109.5° | 109.5° |
| CAN | CAB | HAB | 109.5° | 109.5° |
| CAN | CAB | HABA | 109.4° | 109.5° |
| CAN | CAB | HABB | 109.5° | 109.5° |
| CAB | CAN | SAI | 113.8° | 110.6° |
| CAB | CAN | CAM | 110.2° | 110.6° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| CAJ | OAE | HOAE | 109.5° | 117.0° |
| OAE | CAJ | OAF | 126.9° | 120.0° |
| OAE | CAJ | CAM | 111.0° | 120.0° |
| OAF | CAJ | CAM | 122.1° | 120.0° |
| CAM | NAH | HNAH | 108.2° | 111.0° |
| NAH | CAM | CAJ | 105.9° | 108.8° |
| NAH | CAM | CAN | 107.8° | 112.8° |
| NAH | CAM | HAM | 111.0° | 108.9° |
| SAI | CAN | CAM | 102.2° | 103.5° |
| CAJ | CAM | CAN | 111.7° | 108.8° |
| CAJ | CAM | HAM | 110.2° | 108.8° |
| CAN | CAM | HAM | 110.1° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | HA | 180.0° | 179.8° |
| O | C | CA | N | 17.1° | 0.3° |
| O | C | CA | CB | 102.6° | 119.7° |
| O | C | CA | HAA | 141.4° | 120.3° |
| C | CA | N | CB | 114.4° | 120.0° |
| C | CA | N | HAA | 125.2° | 120.0° |
| C | CA | N | HN | 180.0° | 60.0° |
| C | CA | N | HNA | 60.0° | 176.1° |
| C | CA | CB | HAA | 117.9° | 120.0° |
| C | CA | CB | SAI | 154.5° | 55.1° |
| C | CA | CB | NAH | 36.4° | 56.5° |
| C | CA | CB | HB | 84.7° | 179.3° |
| HA | C | CA | N | 162.9° | 180.0° |
| HA | C | CA | CB | 77.4° | 60.0° |
| HA | C | CA | HAA | 38.6° | 59.9° |
| CA | N | HN | HNA | 120.0° | 123.9° |
| N | CA | CB | HAA | 121.0° | 120.0° |
| N | CA | CB | SAI | 33.3° | 64.9° |
| N | CA | CB | NAH | 84.8° | 176.4° |
| N | CA | CB | HB | 154.1° | 59.3° |
| HN | N | CA | CB | 65.6° | 60.0° |
| HN | N | CA | HAA | 54.8° | 180.0° |
| HNA | N | CA | CB | 174.4° | 63.9° |
| HNA | N | CA | HAA | 65.2° | 56.1° |
| CA | CB | SAI | NAH | 120.0° | 117.9° |
| CA | CB | SAI | HB | 122.2° | 124.1° |
| CA | CB | NAH | HB | 120.2° | 124.1° |
| CA | CB | NAH | CAM | 102.6° | 160.4° |
| CA | CB | NAH | HNAH | 18.1° | 36.4° |
| CA | CB | SAI | CAN | 121.2° | 152.5° |
| HAA | CA | CB | SAI | 87.7° | 175.1° |
| HAA | CA | CB | NAH | 154.3° | 63.5° |
| HAA | CA | CB | HB | 33.2° | 60.7° |
| SAI | CB | NAH | HB | 115.0° | 118.0° |
| CB | SAI | CAN | CAA | 92.4° | 100.3° |
| CB | SAI | CAN | CAB | 140.6° | 136.9° |
| SAI | CB | NAH | CAM | 22.2° | 42.5° |
| SAI | CB | NAH | HNAH | 142.9° | 81.4° |
| CB | SAI | CAN | CAM | 21.8° | 18.3° |
| CB | NAH | CAM | HNAH | 120.7° | 124.0° |
| NAH | CB | SAI | CAN | 1.2° | 34.6° |
| CB | NAH | CAM | CAJ | 160.3° | 89.0° |
| CB | NAH | CAM | CAN | 40.6° | 31.8° |
| CB | NAH | CAM | HAM | 80.0° | 152.6° |
| HB | CB | NAH | CAM | 137.2° | 75.5° |
| HB | CB | NAH | HNAH | 102.1° | 160.6° |
| HB | CB | SAI | CAN | 116.6° | 83.4° |
| CAN | CAA | HAAA | HAAB | 120.0° | 119.9° |
| CAN | CAA | HAAA | HAAC | 120.0° | 120.1° |
| CAN | CAA | HAAB | HAAC | 120.0° | 120.1° |
| CAA | CAN | CAB | SAI | 124.6° | 122.8° |
| CAA | CAN | CAB | CAM | 121.3° | 123.1° |
| CAA | CAN | CAB | HAB | 180.0° | 59.3° |
| CAA | CAN | CAB | HABA | 60.0° | 179.3° |
| CAA | CAN | CAB | HABB | 60.0° | 60.7° |
| CAA | CAN | CAM | NAH | 77.8° | 122.4° |
| CAA | CAN | SAI | CAM | 114.2° | 118.7° |
| CAA | CAN | CAM | CAJ | 38.2° | 1.6° |
| CAA | CAN | CAM | HAM | 161.0° | 116.7° |
| HAAA | CAA | HAAB | HAAC | 120.0° | 120.0° |
| HAAA | CAA | CAN | CAB | 180.0° | 60.8° |
| HAAA | CAA | CAN | SAI | 52.6° | 176.4° |
| HAAA | CAA | CAN | CAM | 57.6° | 62.2° |
| HAAB | CAA | CAN | CAB | 60.0° | 179.3° |
| HAAB | CAA | CAN | SAI | 67.3° | 56.5° |
| HAAB | CAA | CAN | CAM | 177.6° | 57.7° |
| HAAC | CAA | CAN | CAB | 60.0° | 59.3° |
| HAAC | CAA | CAN | SAI | 172.7° | 63.6° |
| HAAC | CAA | CAN | CAM | 62.4° | 177.8° |
| CAN | CAB | HAB | HABA | 120.0° | 120.0° |
| CAN | CAB | HAB | HABB | 120.0° | 120.0° |
| CAN | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAN | CAM | NAH | 158.0° | 114.7° |
| CAB | CAN | SAI | CAM | 118.8° | 118.5° |
| CAB | CAN | CAM | CAJ | 86.0° | 124.5° |
| CAB | CAN | CAM | HAM | 36.7° | 6.2° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAN | SAI | 55.4° | 63.6° |
| HAB | CAB | CAN | CAM | 58.7° | 177.6° |
| HABA | CAB | CAN | SAI | 175.4° | 56.4° |
| HABA | CAB | CAN | CAM | 61.3° | 57.6° |
| HABB | CAB | CAN | SAI | 64.6° | 176.4° |
| HABB | CAB | CAN | CAM | 178.7° | 62.3° |
| OAE | CAJ | OAF | CAM | 178.6° | 179.9° |
| OAE | CAJ | CAM | NAH | 21.5° | 161.5° |
| OAE | CAJ | CAM | CAN | 95.6° | 75.2° |
| OAE | CAJ | CAM | HAM | 141.6° | 43.1° |
| HOAE | OAE | CAJ | OAF | 0.0° | 0.1° |
| HOAE | OAE | CAJ | CAM | 178.7° | 180.0° |
| OAF | CAJ | CAM | NAH | 157.3° | 18.6° |
| OAF | CAJ | CAM | CAN | 85.6° | 104.7° |
| OAF | CAJ | CAM | HAM | 37.1° | 137.0° |
| NAH | CAM | CAN | SAI | 36.7° | 3.9° |
| NAH | CAM | CAJ | CAN | 117.1° | 123.3° |
| NAH | CAM | CAJ | HAM | 120.2° | 118.5° |
| NAH | CAM | CAN | HAM | 121.3° | 120.8° |
| HNAH | NAH | CAM | CAJ | 78.9° | 147.0° |
| HNAH | NAH | CAM | CAN | 161.4° | 92.1° |
| HNAH | NAH | CAM | HAM | 40.7° | 28.6° |
| SAI | CAN | CAM | CAJ | 152.7° | 117.0° |
| SAI | CAN | CAM | HAM | 84.5° | 124.7° |
| CAJ | CAM | CAN | HAM | 122.8° | 118.3° |
